data_5ET # _chem_comp.id 5ET _chem_comp.name "4,4'-thiene-2,5-diylbis(3-chlorophenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 Cl2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-04-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 337.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DRM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5ET C01 C1 C 0 1 Y N N 8.256 4.240 -8.387 -5.327 0.875 0.129 C01 5ET 1 5ET C02 C2 C 0 1 Y N N 7.283 4.036 -9.342 -4.455 1.779 0.722 C02 5ET 2 5ET C03 C3 C 0 1 Y N N 5.943 4.036 -9.000 -3.119 1.466 0.853 C03 5ET 3 5ET C04 C4 C 0 1 Y N N 5.465 4.238 -7.709 -2.642 0.238 0.390 C04 5ET 4 5ET C05 C5 C 0 1 Y N N 6.461 4.435 -6.749 -3.523 -0.669 -0.205 C05 5ET 5 5ET C06 C6 C 0 1 Y N N 7.807 4.439 -7.094 -4.859 -0.347 -0.333 C06 5ET 6 5ET CL1 CL1 CL 0 0 N N N 6.035 4.697 -5.094 -2.937 -2.198 -0.783 CL1 5ET 7 5ET O01 O1 O 0 1 N N N 9.594 4.246 -8.706 -6.644 1.185 0.006 O01 5ET 8 5ET C07 C7 C 0 1 Y N N 4.003 4.211 -7.419 -1.211 -0.101 0.529 C07 5ET 9 5ET S01 S1 S 0 1 Y N N 3.129 5.112 -6.337 0.127 0.933 0.044 S01 5ET 10 5ET C08 C8 C 0 1 Y N N 1.575 4.577 -6.528 1.293 -0.271 0.579 C08 5ET 11 5ET C09 C9 C 0 1 Y N N 1.629 3.561 -7.545 0.641 -1.344 1.074 C09 5ET 12 5ET C10 C10 C 0 1 Y N N 3.047 3.348 -8.066 -0.730 -1.249 1.052 C10 5ET 13 5ET C11 C11 C 0 1 Y N N 0.341 5.013 -5.817 2.761 -0.128 0.497 C11 5ET 14 5ET C12 C12 C 0 1 Y N N -0.765 5.517 -6.491 3.553 -0.387 1.618 C12 5ET 15 5ET C13 C13 C 0 1 Y N N -1.928 5.917 -5.859 4.922 -0.252 1.538 C13 5ET 16 5ET C14 C14 C 0 1 Y N N -2.057 5.828 -4.487 5.516 0.139 0.345 C14 5ET 17 5ET C15 C15 C 0 1 Y N N -0.968 5.322 -3.798 4.734 0.396 -0.772 C15 5ET 18 5ET C16 C16 C 0 1 Y N N 0.200 4.918 -4.433 3.362 0.259 -0.703 C16 5ET 19 5ET CL2 CL2 CL 0 0 N N N 1.507 4.299 -3.488 2.385 0.574 -2.103 CL2 5ET 20 5ET O02 O2 O 0 1 N N N -3.205 6.222 -3.840 6.866 0.270 0.271 O02 5ET 21 5ET H1 H1 H 0 1 N N N 7.571 3.874 -10.370 -4.824 2.728 1.080 H1 5ET 22 5ET H2 H2 H 0 1 N N N 5.221 3.868 -9.786 -2.442 2.170 1.314 H2 5ET 23 5ET H3 H3 H 0 1 N N N 8.537 4.605 -6.316 -5.540 -1.048 -0.793 H3 5ET 24 5ET H4 H4 H 0 1 N N N 10.106 4.401 -7.921 -7.184 0.915 0.762 H4 5ET 25 5ET H5 H5 H 0 1 N N N 0.767 3.014 -7.898 1.158 -2.210 1.462 H5 5ET 26 5ET H6 H6 H 0 1 N N N 3.305 2.632 -8.832 -1.374 -2.035 1.418 H6 5ET 27 5ET H7 H7 H 0 1 N N N -0.713 5.601 -7.567 3.092 -0.690 2.547 H7 5ET 28 5ET H8 H8 H 0 1 N N N -2.747 6.305 -6.447 5.535 -0.452 2.405 H8 5ET 29 5ET H9 H9 H 0 1 N N N -1.029 5.238 -2.723 5.199 0.701 -1.698 H9 5ET 30 5ET H10 H10 H 0 1 N N N -3.105 6.086 -2.905 7.326 -0.539 0.007 H10 5ET 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5ET C02 C03 DOUB Y N 1 5ET C02 C01 SING Y N 2 5ET C03 C04 SING Y N 3 5ET O01 C01 SING N N 4 5ET C01 C06 DOUB Y N 5 5ET C10 C09 SING Y N 6 5ET C10 C07 DOUB Y N 7 5ET C04 C07 SING N N 8 5ET C04 C05 DOUB Y N 9 5ET C09 C08 DOUB Y N 10 5ET C07 S01 SING Y N 11 5ET C06 C05 SING Y N 12 5ET C05 CL1 SING N N 13 5ET C08 S01 SING Y N 14 5ET C08 C11 SING N N 15 5ET C12 C13 DOUB Y N 16 5ET C12 C11 SING Y N 17 5ET C13 C14 SING Y N 18 5ET C11 C16 DOUB Y N 19 5ET C14 O02 SING N N 20 5ET C14 C15 DOUB Y N 21 5ET C16 C15 SING Y N 22 5ET C16 CL2 SING N N 23 5ET C02 H1 SING N N 24 5ET C03 H2 SING N N 25 5ET C06 H3 SING N N 26 5ET O01 H4 SING N N 27 5ET C09 H5 SING N N 28 5ET C10 H6 SING N N 29 5ET C12 H7 SING N N 30 5ET C13 H8 SING N N 31 5ET C15 H9 SING N N 32 5ET O02 H10 SING N N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5ET SMILES ACDLabs 12.01 "c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)O" 5ET InChI InChI 1.03 "InChI=1S/C16H10Cl2O2S/c17-13-7-9(19)1-3-11(13)15-5-6-16(21-15)12-4-2-10(20)8-14(12)18/h1-8,19-20H" 5ET InChIKey InChI 1.03 VTUSJVDCYSEYNA-UHFFFAOYSA-N 5ET SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl" 5ET SMILES CACTVS 3.385 "Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl" 5ET SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O" 5ET SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5ET "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-thiene-2,5-diylbis(3-chlorophenol)" 5ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)thiophen-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5ET "Create component" 2015-09-17 RCSB 5ET "Initial release" 2016-05-04 RCSB #